MMsINC Database Search


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MMsINC code: MMs00435987

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(CCCCn1nnc2c1cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C18H21N3O/c1-14-9-10-15(2)18(13-14)22-12-6-5-11-21-17-8-4-3-7-16(17)19-20-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1994 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.93332	SlogP: 4.17374	Reactive groups: 0

Topological Properties
Globularity: 0.0579745	Sterimol/B1: 1.99196	Sterimol/B2: 3.97131	Sterimol/B3: 4.7219
Sterimol/B4: 7.71244	Sterimol/L: 17.1978

Surface and Volume Properties
Accessible surface: 594.26	Positive charged surface: 362.555	Negative charged surface: 231.705	Volume: 306.75
Hydrophobic surface: 534.826	Hydrophilic surface: 59.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.